MMsINC Database Search


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MMsINC code: MMs03150214

Type: Neutral
Formula: C₁₆H₂₅NO₂

SMILES:

O(C)c1ccc(cc1)C(=O)NCC(CCCC)CC

InChI:

InChI=1/C16H25NO2/c1-4-6-7-13(5-2)12-17-16(18)14-8-10-15(19-3)11-9-14/h8-11,13H,4-7,12H2,1-3H3,(H,17,18)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9958 kcal/mol

Physical Properties
Molecular Weight: 263.381 g/mol	logS: -4.37302	SlogP: 3.6414	Reactive groups: 0

Topological Properties
Globularity: 0.0516521	Sterimol/B1: 2.47794	Sterimol/B2: 2.61596	Sterimol/B3: 5.22737
Sterimol/B4: 5.71363	Sterimol/L: 18.6518

Surface and Volume Properties
Accessible surface: 554.896	Positive charged surface: 391.995	Negative charged surface: 162.902	Volume: 285.625
Hydrophobic surface: 461.734	Hydrophilic surface: 93.162

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.